3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline

C16H15F2N3 — CID 63735663

IUPAC3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline
SMILESCc1cc2ncn(-c3ccc(N)cc3C(F)F)c2cc1C
InChIInChI=1S/C16H15F2N3/c1-9-5-13-15(6-10(9)2)21(8-20-13)14-4-3-11(19)7-12(14)16(17)18/h3-8,16H,19H2,1-2H3
InChIKeyDQCXILFDZCYJAG-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.16
Rot. Bonds2

About 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline

3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline (PubChem CID 63735663) has the molecular formula C16H15F2N3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline
PubChem CID63735663
Molecular FormulaC16H15F2N3
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline
SMILESCc1cc2ncn(-c3ccc(N)cc3C(F)F)c2cc1C
InChIInChI=1S/C16H15F2N3/c1-9-5-13-15(6-10(9)2)21(8-20-13)14-4-3-11(19)7-12(14)16(17)18/h3-8,16H,19H2,1-2H3
InChIKeyDQCXILFDZCYJAG-UHFFFAOYSA-N
XLogP4.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline (CID 63735663) is 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline is Cc1cc2ncn(-c3ccc(N)cc3C(F)F)c2cc1C.
What is the InChIKey of 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline?
The InChIKey is DQCXILFDZCYJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3/c1-9-5-13-15(6-10(9)2)21(8-20-13)14-4-3-11(19)7-12(14)16(17)18/h3-8,16H,19H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline?
3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline has a molecular weight of 287.31 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline is sourced from PubChem (CID 63735663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).